First principles calculations of monolayer compressibilities

TL;DR

This paper uses first principles calculations to study the properties of Pb and Tl monolayers, focusing on lattice constants, compressibilities, and electronic density, and compares these with previous models and experimental data.

Contribution

It provides improved calculations of monolayer compressibilities using first principles methods, highlighting discrepancies with experimental values and suggesting possible reasons.

Findings

Calculated compressibilities are higher than previous models.

Results are still lower than experimental measurements.

Speculation on monolayer corrugation affecting properties.

Abstract

We perform high quality, first principles calculations of the properties of Pb and Tl isolated monolayers. Among these, we consider the equilibrium lattice constant, the two dimensional compressibilities and the electronic density. Comparison is made with previous results obtained using more simplified models. The present results represent an improvement concerning the calculated compressibilities; these remaining still lower than the measured values. We speculate that the latter could be due to some corrugation of the monolayer, not considered in the present modeling.